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ENAMINE-ZINC02653379

 MMsINC code: MMs01276955
Type: Neutral
Formula: C18H20N4OS2
SMILES:   s1cccc1-c1nc(SCC(=O)NC(CCc2ccccc2)C)[nH]n1
InChI:   InChI=1/C18H20N4OS2/c1-13(9-10-14-6-3-2-4-7-14)19-16(23)12-25-18-20-17(21-22-18)15-8-5-11-24-15/h2-8,11,13H,9-10,12H2,1H3,(H,19,23)(H,20,21,22)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=58.5228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.517 g/mol  logS: -6.44565  SlogP: 3.76277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439016  Sterimol/B1: 2.28587  Sterimol/B2: 2.39551  Sterimol/B3: 5.09585
  Sterimol/B4: 8.7407  Sterimol/L: 19.1098 
 
 Surface and Volume Properties
  Accessible surface: 669.571  Positive charged surface: 372.866  Negative charged surface: 296.705  Volume: 350.5
  Hydrophobic surface: 494.128  Hydrophilic surface: 175.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.